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PUBCHEM-ZINC05132805

 MMsINC code: MMs03207761
Type: Neutral
Formula: C12H14O
SMILES:   O=C\C=C/C=C\C=C/C=C/C=C/C
InChI:   InChI=1/C12H14O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-12H,1H3/b3-2+,5-4+,7-6-,9-8-,11-10-

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Potential Energy
Epot(MMFF94)=57.0182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.243 g/mol  logS: -4.9806  SlogP: 2.9862  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00355631  Sterimol/B1: 2.37485  Sterimol/B2: 2.37564  Sterimol/B3: 2.5305
  Sterimol/B4: 4.9607  Sterimol/L: 16.7648 
 
 Surface and Volume Properties
  Accessible surface: 447.969  Positive charged surface: 224.967  Negative charged surface: 223.003  Volume: 198.25
  Hydrophobic surface: 362.836  Hydrophilic surface: 85.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.